CID int64 445 171M | canonical_smiles stringlengths 5 1.4k |
|---|---|
156,849,022 | C=C/C(=C\C=C(\Cl)CCl)c1nc(N(CCC(=O)N2CCC(CN)CC2)Cc2ccccc2)[nH]c1CC(C)C |
57,348,322 | CC(COC(=O)O)N1CCNCC1 |
86,632,522 | CN1CCCC1CCN1CCN(C2CCN(C(=O)OC(C)(C)C)CC2)C1=C(C#N)C#N |
155,270,881 | CNc1cc(F)cc2c1[nH]c1nc(C)nc(-c3ccc4c(c3)OC(C#N)CO4)c12 |
121,378,818 | COc1ccc(C(=O)N2CCCC[C@@H]2Cc2nc(C(C)(C)O)c(C)o2)c(C2CC2)n1 |
169,813,261 | [H]/N=C(C)/C(C(=N\CCC1C(F)CN(C2CN(C3CN(c4ccc5c(c4)C(=O)N(C4CCC(=O)NC4=O)C5=O)C3)C2)CC[C@H]1C)/c1ccc(Oc2ccccc2)cc1)=C(C)\C=C/C=C |
163,560,330 | [H]/N=C/C(N)=C(\C=C(/C=C/C)CO)CCC |
161,340,942 | c1ccc(-c2ccc(N(c3ccc(-c4ccc(N(c5ccc(-c6cccc7ccccc67)cc5)c5ccc(-c6cccc7ccccc67)cc5)cc4)cc3)c3ccc(-c4cc(-c5ccccc5)cc(-c5ccccc5)c4)cc3)cc2)cc1.c1ccc(-c2ccc(N(c3ccc(-c4ccc(N(c5ccc(-c6ccccc6)cc5)c5ccc(-c6ccccc6)c(-c6ccccc6)c5)cc4)cc3)c3ccc(-c4cc(-c5ccccc5)cc(-c5ccccc5)c4)cc3)cc2)cc1.c1ccc(-c2ccc(N(c3ccc(-c4ccc(N(c5ccc(-c6cc... |
20,392,385 | CC(C)Oc1ccc(-c2nc(C(F)(F)F)sc2-c2ccc(OC(C)C)cc2)cc1 |
141,226,352 | CC(C)(C)OC(=O)C(NC(=O)CNC(=O)CNC(=O)CN)C(=O)OC(C)(C)C |
96,598,437 | Cc1csc2cccc(N3CCNCC3)c12 |
58,244,078 | CCn1c(-c2ccc3c(c2)CN(Cc2ccc(OC)cc2)C3=O)nnc1C(C)(C)Oc1c(F)cc(Cl)cc1F |
139,833,872 | Cc1cc(C#N)cc(NC(=O)C(=O)NCc2cccs2)c1 |
162,384,693 | CCc1cc(Nc2nccn3c(-c4ccc(Cl)c(F)c4F)cnc23)ccc1C(=O)NCCC[I-][N+](C)(C)C |
57,836,273 | c1cc(-c2cccc(-c3ccc4ccc5cccc6ccc3c4c56)c2)cc(-c2cccc(-c3ccc4ccc5cccc6ccc3c4c56)c2)c1 |
118,339,861 | COc1ccc2c(c1)C(c1cccc3cc(OC)ccc13)CNC2 |
58,288,600 | C=CC(C/C=C/CC/C(=C\CC1CC(=O)OC1=O)CCC)CC/C=C/C/C(=C/CC1CC(=O)OC1=O)C/C=C/CC |
132,027,386 | CC(C)(C)CC(CCC(O)CNC(=O)C(F)(F)F)C(=O)C(C)(C)C |
144,831,805 | CCN1CCCN(c2ccc(Nc3cc(N(C)CO)ncn3)c([N+](=O)[O-])c2)CC1 |
169,200,057 | CC12N=CNC(Cl)=C1N=CN2C1CCCCO1 |
86,291,172 | FC1(C#Cc2ccccn2)CCN(c2ccc(Cl)cc2)C1 |
156,403,180 | CC(C)c1ccc2ccc3c(Cl)cc(-c4ccccc4)nc3c2n1 |
139,421,204 | COC1C(O)C(CO)OC(OC2C(O[C@]34CC[C@@H]5[C@](CCC6[C@](C)(C(=O)OC7OC(CO)C(OC8OC(COC9OC(COC%10OC(CO)C(O)C(O)C%10O)C(O)C(O)C9O)C(O)C(O)C8O)C(O)C7O)CCC[C@]65C)(CC3C)C4)OC(CO)C(O)C2O)C1O |
71,984,623 | Cc1csc(CNC(=O)CCN2CCN(c3ccccc3)CC2)n1 |
117,990,867 | Cc1ncc(C(=O)N2CCN(C(=O)c3cn4nc(-c5ccc(C(F)(F)F)cc5)cc(C(C)C)c4n3)C(C)(C)C2)[nH]1 |
25,921,399 | CC(C)c1nc(SCC(=O)N[C@@H](C)c2ccc(Cl)c(Cl)c2)n[nH]1 |
153,332,687 | N#CC(=C1Sc2nc(C#N)c(C#N)nc2S1)c1ccc(OC(F)F)cc1 |
169,241,091 | CC1COc2c1cc(CCNC(=O)C(/C=N/c1ccccc1)=C/N)nc2-c1ccc(F)cc1.NC=O |
145,196,075 | C/C=C\C=c1\[nH]cc(CCCCO)\c1=C\C.CC |
44,411,084 | COc1cc2c(c(OC)c1OC)-c1ccc(=O)c(OC)cc1[C@@H](NS(=O)(=O)c1ccccc1[N+](=O)[O-])CC2 |
68,156,586 | CC(C)S(=O)(=O)N[C@H]1Cc2ccc(Cc3cc(CN(C)C)cc(C(F)(F)F)c3)cc2C1 |
23,040,483 | CCCCCCn1c(C)c(Br)c(=O)c(C(=O)Nc2c(C)cccc2C)c1CC |
140,798,910 | CCCCC[Si](C)(C)O[Si](C)(C)CCCC(=O)OCC |
53,427,257 | Cc1noc(-c2ccc(Br)cn2)n1 |
14,774,198 | C=C(Cl)COc1ccc(CNC(=S)NCC(F)(F)F)cc1 |
13,343,524 | CN(CCc1ccc2c(c1)oc(=O)n2C)Cc1ccccc1 |
136,483,768 | O=c1[nH]c(O)c(/C=c2\cnn3/c(=N/C4CC4)nc(NCc4cccc(C(F)(F)F)c4F)nc23)[nH]1 |
68,083,507 | CNCCN1CCN(c2cccc3c(C(=O)C(=O)N4CCN(C(=O)c5ccccc5)C[C@H]4C)c[nH]c23)C1=O |
117,738,178 | CC(O)CN1CCC(Oc2ccc(-c3n[nH]c4ccc(C(=O)N[C@H](c5ccccn5)C5CCCC5)cc34)cc2)CC1 |
70,183,916 | COC(=O)[C@@H]1[C@@H](C(=O)O)[C@@H](C(=O)O)[C@@H]1C(=O)NCC[C@@H](Cc1ccc(Cl)c(Cl)c1)OC(=O)c1ccc2ccccc2c1 |
90,671,354 | CCCN(CCC)CC(O)CN1C(=O)/C(=C\c2ccccc2)S/C1=N\c1ccccc1 |
118,602,427 | c1ccc(-n2c3ccccc3c3oc4c(ccc5c4c4ccccc4n5-c4ccc5ccccc5c4)c32)cc1 |
21,104,312 | Cc1cnccc1Nc1nc(-c2cc(Cl)ccc2F)nc2c1CCCC2 |
17,715,516 | CCn1cc(C(=O)Nc2cc(OC)ccc2OC)c(=O)c2ccccc21 |
141,442,029 | CCC(SCC1CO1)([Te]CCSCC1CO1)[Te]CCSCC1CO1 |
160,948,766 | c1ccc(-c2cc(-c3ccccc3)nc(-c3ccc(-n4c5ccccc5c5cc(-c6cc7c8c(c6)N(c6ccccc6)c6ccccc6B8c6ccccc6N7c6ccccc6)ccc54)cc3)n2)cc1.c1ccc(-c2ccc(N3c4ccc(-c5ccccc5)cc4B4c5cc(-c6ccccc6)ccc5N(c5ccc(-c6ccccc6)cc5)c5cc(-c6ccc7c(c6)c6ccccc6n7-c6ccc(-c7nc(-c8ccccc8)cc(-c8ccccc8)n7)cc6)cc3c54)cc2)cc1 |
145,728,457 | CC(C)(C)CN(CCCNC(=O)OCc1ccccc1)Cc1ccccc1 |
6,456,854 | O=S(=O)(c1ccc2ccccc2c1)n1c(SCC#CCO)nc2ccccc21 |
140,653,246 | CC(C)(C)OC(=O)NCC#Cc1cccc(OCC2CCOCC2)c1 |
58,660,227 | O=Cc1ccc(N(c2ccc(-c3ccccc3)cc2)c2ccc(-c3ccccc3)cc2)cc1 |
165,407,020 | CC/C(=C(\c1ccc(B(O)O)cc1)c1ccc(N2CCN(C(=O)N3CCN(c4ccc5c(c4)CN(C4CCC(=O)NC4=O)C5=O)CC3)CC2)cc1)c1ccccc1 |
126,696,883 | O=C(O)C=Cc1cccc(N(Cc2ccc(-c3ccc4cnoc4c3)cc2)C(=O)C2CCCCC2)c1 |
71,982,806 | CCN(C)c1ccccc1NC(=O)NCc1ncc(C(C)(C)C)o1 |
100,016,376 | C[C@@H](C(=O)N1CCC(Cc2ccccc2)CC1)N(c1cccc(Cl)c1)S(C)(=O)=O |
21,950,260 | CCCC(O)C(=O)C(C)C |
128,996,905 | CN1C(=O)C[C@@H](CNc2ncnc3c2CCCC3)[C@@H]1c1cnn(C)c1 |
139,834,992 | CCCCc1nc(Cl)nn1Cc1ccc(CN2NC=NN2)cc1 |
141,241,765 | CC(NCC(=O)OC(C)(C)C)C(=O)N[C@H](C(=O)O)C1CCCCC1 |
92,627,259 | Cc1cc(C)n([C@H](C)C(=O)Nc2cccc(S(=O)(=O)N3CCCCC3)c2)n1 |
713,141 | CCOC(=O)c1sc(S(N)(=O)=O)c(C(=O)OCC)c1C |
134,318,060 | [H]/N=C(\C=[N+](\C)N)P(O)OCC |
156,848,106 | CN(C)C1CN(c2ccc(-n3cc(C(=O)O)c(=O)c4cc(F)c(N5C[C@H](c6cccnc6)C[C@@H]5COc5ncccc5Cl)cc43)cn2)C1 |
851,728 | C1=C[C@@H]2[C@H](O1)N1N=C(c3ccccc3)O[C@@]21c1ccccc1 |
166,840,111 | CCC(C#N)(C[C@H]1CNC(=O)C1)NC(=O)[C@H](CC1CC1)NC(=O)c1cc2c(OC)cccc2[nH]1 |
141,299,441 | CC(=O)OCn1c(=O)[nH]c2nc(-c3cnn4ccccc34)ncc21 |
93,117,171 | COc1ccc(NC(=O)N2CCN(C(=O)c3cc4ccsc4n3CCCc3ccccc3)C[C@@H]2C)cc1 |
19,086,720 | CC(=O)Nc1ccc(Oc2c(F)cc(C(F)(F)F)cc2Cl)cc1 |
158,251,150 | COc1ccc2c(c1)c1cc(OC)ccc1n2-c1ccc2c(c1)-c1c(ccc3c1N(c1ccccc1)c1ccccc1B3c1ccccc1)C21c2ccc(-n3c4ccc(OC)cc4c4cc(OC)ccc43)cc2-c2c1ccc1c2N(c2ccccc2)c2ccccc2B1c1ccccc1 |
124,755,367 | CCC(=O)NCC(=O)N[C@@H](CC)c1nc(C)no1 |
70,561,507 | c1ccc(PCCC2CCCC2)cc1 |
158,552,988 | CCCCCCCCCO/C=N/[C@H](Cc1c[nH]c2ccccc12)C(=O)N[C@H](CC(=O)NC(C)(C)C)C(=O)Oc1c(F)c(F)c(F)c(F)c1F.[H][H].[H][H].[H][H] |
21,822,536 | Cc1cc(=O)n(C(=O)Nc2ccc(Cl)c(Cl)c2)s1 |
90,332,897 | O=C(Nc1nc2ccccc2[nH]1)c1cccc(Cn2nc(Cl)ccc2=O)c1 |
51,108,080 | O=C(Nc1ccccc1)N1CCC(c2nc(-c3ccccn3)no2)CC1 |
40,103,038 | CCN(CC)S(=O)(=O)c1ccc2c(c1)CCN2Cc1nc(COc2ccc(OC)cc2)no1 |
169,764,805 | COc1ccc(CN(C)c2cc(NC3=CC=CN(C4CCC(OC)CC4)C3O)nn3c(C(=O)O)cnc23)cc1 |
90,199,243 | Cc1nnnn1-c1cc(Nc2ncc(C#N)c(NC[C@@H]3CCCN4CCCC[C@H]34)n2)ccc1F |
33,370,255 | Nc1c(C(=O)CN2CCC[C@@H]2C(=O)NCc2ccco2)c(=O)[nH]c(=O)n1C1CC1 |
165,367,219 | C[C@H](c1ccc(Cl)cc1[N+](=O)[O-])N1C(=O)c2cc(I)ccc2NC(=O)[C@@H]1c1ccc(Cl)cc1 |
159,656,582 | CC(C)(C)C(=O)N1CCCN(c2cccc(C(=O)c3cc(Br)cnc3N)n2)CC1.CC(C)C(=O)N1CCCN(c2cccc(C(=O)c3cc(Br)cnc3N)n2)CC1.CN1CCCN(c2cccc(C(=O)c3cc(Br)cnc3N)n2)CC1.COC(=O)N1CCCN(c2cccc(C(=O)c3cc(C)cnc3N)n2)CC1.Cc1ccc(CC(=O)N2CCCN(c3cccc(C(=O)c4cc(Br)cnc4N)n3)CC2)cc1.Cc1cccc(CC(=O)N2CCCN(c3cccc(C(=O)c4cc(Br)cnc4N)n3)CC2)c1.Nc1ncc(Br)cc1C(=... |
59,471,102 | CCCCC[P+](CCCC)(CCCC)CCOP(=O)(O)OCCOC(=O)C(C)(C)CC |
25,624,983 | C[C@@H]1CCCCN1CC(=O)NCc1ccccc1 |
125,522,074 | Cc1ccc2[nH]c(CCN[C@H]3CCCOC3)nc2c1C |
123,958,652 | Cc1nnc(-c2cccc(C)c2C)o1 |
159,632,122 | CC(C)C(=O)CCCCOCCOCCOCCOCC(O)COP(=O)(O)C(C)C.CC(C)P(=O)(O)CCCCOCCOCCOCCOCC(O)COP(=O)(O)C(C)C.CC(C)P(C)(=O)OCCOCCOCCOCCOCC(O)COP(=O)(O)C(C)C |
42,591,090 | Cc1ccccc1[C@@H](CC(=O)NCc1ccccn1)c1ccccc1 |
11,498,187 | O=C(c1cccc(OC(F)(F)C(F)(F)F)c1)N1CCC(CS(=O)(=O)N2CCC(c3ccccc3)CC2)(C(=O)NO)CC1 |
145,135,106 | CC.CCC.CCC(C)C(C(CC(=O)N1CCCC1C(OC)C(C)C(=O)NC(Cc1cccc(Cl)c1)C(=O)O)OC)N(C)C(=O)CNC(=O)C(NC)C(C)C |
170,641,616 | CC(C)Oc1c(F)cccc1-c1ncc2[nH]c(=O)n(Cc3ccc(-c4nc(C(F)(F)F)cn4C)cc3)c2n1 |
162,018,718 | CCCCCCCC(=O)C1(C(=O)CCCCCCC)c2cc(-c3ccc(N(c4ccccc4)c4ccc(C)cc4)cc3)ccc2-c2ccc(-c3ccc(N(c4ccccc4)c4ccc(-c5ccc(N(c6ccccc6)c6ccc(C)cc6)cc5)cc4)cc3)cc21.c1ccc(N(c2ccc(-c3ccc(N(c4ccccc4)c4ccc(-c5cc6ccccc6s5)cc4)cc3)cc2)c2ccc(-c3cc4ccccc4s3)cc2)cc1.c1ccc(N(c2ccc(-c3ccc(N(c4ccccc4)c4cccc5c4sc4ccccc45)cc3)cc2)c2cccc3c2sc2ccccc... |
57,995,974 | COc1ccc(Nc2ccc(N(C)/N=C/c3cc[n+](C)cc3)cc2)cc1 |
154,034,341 | CN(C)S(=O)(=O)n1ncc2ncc3cc(C(=O)O)ccc3c21 |
159,262,873 | CC1=C(C)C2(Oc3c(C)c(C)c(C)c(C)c31)OC(C)(C)C(C)(C)O2.CC1=C(C)C2(Oc3c1c(C)c(C)c1oc(C)c(C)c31)OC(C)(C)C(C)(C)O2.Cc1c(C)c(C)c2c(c1C)OC1(OC(C)(C)C(C)(C)O1)C(C)(C)C2(C)C.Cc1oc2c(C)c(C)c3c(c2c1C)OC1(OC(C)(C)C(C)(C)O1)C(C)(C)C3(C)C |
87,856,050 | NC1=[C-]CC=C1.[Ru+] |
16,423,215 | COc1ccc(-n2[nH]c(C(F)(F)F)cc2=O)cc1 |
16,232,805 | CCCCn1c(CN2CCN(S(=O)(=O)c3cccs3)CC2)nc2cc(S(N)(=O)=O)ccc21 |
163,218,092 | CN(C)CCNC(=O)c1cc(-c2ccnc(Nc3cc(C(F)(F)F)cc(C(F)(F)F)c3)n2)nn1C |
67,603,130 | CCCCc1c(N2CC(NC(=O)c3ccccc3)C2)ccc2c1C(C(=O)NCC(F)(F)F)c1ccccc1-2 |
143,413,664 | CC(=O)c1ccc(NC(=O)c2ccncc2)s1.NC1=CCC(n2cncn2)C=CC1 |
125,758,594 | COc1cc(/C=N\NC(=O)C(O)(c2ccccc2)c2ccccc2)cc(I)c1OCC(=O)O |
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